============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 14 1.000 -1.850 -0.310 -1.739 -99.200 -91.000 PHE 23 1.000 4.059 -3.822 4.867 -99.200 -91.000 PHE 38 1.000 -8.982 -3.862 4.537 -99.200 -91.000 PHE 53 1.000 -4.199 4.466 -4.064 -99.200 -91.000 TYR 67 0.840 6.617 -1.024 -3.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aoyA6 MET 1 HA 0.00 -0.00 0.21 -0.75 4.52 3.98 1aoyA6 MET 1 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1aoyA6 MET 1 HB3 0.00 0.02 -0.06 -0.04 2.03 1.95 1aoyA6 MET 1 HG2 0.00 0.00 0.03 -0.04 2.63 2.63 1aoyA6 MET 1 HG3 -0.00 0.02 0.01 -0.04 2.56 2.55 1aoyA6 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1aoyA6 ARG 2 H 0.00 0.20 0.01 -0.55 8.46 8.12 1aoyA6 ARG 2 HA 0.01 0.12 0.69 -0.75 4.34 4.40 1aoyA6 ARG 2 HB2 0.01 0.02 0.22 -0.04 1.90 2.11 1aoyA6 ARG 2 HB3 0.02 -0.02 0.11 -0.04 1.80 1.87 1aoyA6 ARG 2 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 1aoyA6 ARG 2 HG3 0.00 0.01 0.02 -0.04 1.67 1.67 1aoyA6 ARG 2 HD2 0.01 0.06 -0.37 -0.04 3.22 2.88 1aoyA6 ARG 2 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 1aoyA6 SER 3 H 0.01 0.28 -0.18 -0.55 8.46 8.03 1aoyA6 SER 3 HA 0.01 0.21 0.84 -0.75 4.49 4.79 1aoyA6 SER 3 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1aoyA6 SER 3 HB3 0.01 0.00 0.00 -0.04 3.93 3.90 1aoyA6 SER 4 H 0.01 0.14 0.06 -0.55 8.46 8.13 1aoyA6 SER 4 HA 0.01 0.13 0.52 -0.75 4.49 4.40 1aoyA6 SER 4 HB2 0.01 0.04 0.19 -0.04 3.95 4.14 1aoyA6 SER 4 HB3 0.01 0.03 0.20 -0.04 3.93 4.12 1aoyA6 ALA 5 H 0.02 0.55 -0.74 -0.55 8.40 7.68 1aoyA6 ALA 5 HA 0.02 0.12 0.48 -0.75 4.34 4.20 1aoyA6 ALA 5 HB3 0.03 0.02 -0.09 -0.04 1.41 1.33 1aoyA6 LYS 6 H 0.02 0.23 -0.01 -0.55 8.42 8.11 1aoyA6 LYS 6 HA 0.02 0.15 0.66 -0.75 4.32 4.40 1aoyA6 LYS 6 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 1aoyA6 LYS 6 HB3 0.01 0.07 0.12 -0.04 1.79 1.95 1aoyA6 LYS 6 HG2 0.01 -0.02 0.09 -0.04 1.46 1.50 1aoyA6 LYS 6 HG3 0.01 0.00 0.12 -0.04 1.46 1.55 1aoyA6 LYS 6 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 1aoyA6 LYS 6 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1aoyA6 LYS 6 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1aoyA6 LYS 6 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1aoyA6 GLN 7 H 0.04 0.44 0.24 -0.55 8.47 8.64 1aoyA6 GLN 7 HA 0.06 -0.01 0.34 -0.75 4.36 4.00 1aoyA6 GLN 7 HB2 0.01 0.01 -0.18 -0.04 2.15 1.95 1aoyA6 GLN 7 HB3 -0.00 0.17 0.14 -0.04 2.02 2.28 1aoyA6 GLN 7 HG2 -0.03 0.03 0.09 -0.04 2.40 2.45 1aoyA6 GLN 7 HG3 0.02 -0.13 0.14 -0.04 2.39 2.37 1aoyA6 GLN 7 HE21 0.07 -0.07 0.04 -0.04 6.97 6.97 1aoyA6 GLN 7 HE22 0.04 0.03 0.03 -0.04 7.69 7.74 1aoyA6 GLU 8 H 0.04 0.15 -0.58 -0.55 8.60 7.66 1aoyA6 GLU 8 HA 0.03 0.18 0.48 -0.75 4.29 4.22 1aoyA6 GLU 8 HB2 0.03 -0.08 -0.08 -0.04 2.09 1.91 1aoyA6 GLU 8 HB3 0.03 0.05 -0.05 -0.04 1.99 1.98 1aoyA6 GLU 8 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 1aoyA6 GLU 8 HG3 0.02 0.05 -0.06 -0.04 2.34 2.32 1aoyA6 GLU 9 H 0.09 0.04 -0.35 -0.55 8.60 7.83 1aoyA6 GLU 9 HA 0.11 0.19 0.61 -0.75 4.29 4.44 1aoyA6 GLU 9 HB2 0.33 -0.03 0.06 -0.04 2.09 2.41 1aoyA6 GLU 9 HB3 0.33 0.09 -0.03 -0.04 1.99 2.34 1aoyA6 GLU 9 HG2 0.10 0.06 -0.03 -0.04 2.34 2.43 1aoyA6 GLU 9 HG3 0.09 -0.09 -0.04 -0.04 2.34 2.26 1aoyA6 LEU 10 H 0.01 0.07 -0.15 -0.55 8.37 7.77 1aoyA6 LEU 10 HA -1.48 0.10 0.33 -0.75 4.35 2.54 1aoyA6 LEU 10 HB2 -0.68 0.00 0.05 -0.04 1.64 0.97 1aoyA6 LEU 10 HB3 -0.20 0.10 0.08 -0.04 1.64 1.58 1aoyA6 LEU 10 HG -0.23 0.05 -0.30 -0.04 1.64 1.11 1aoyA6 LEU 10 HD13 -0.44 -0.01 -0.01 -0.04 0.93 0.42 1aoyA6 LEU 10 HD23 -0.13 0.00 -0.04 -0.04 0.89 0.68 1aoyA6 VAL 11 H -0.06 0.10 -0.57 -0.55 8.24 7.16 1aoyA6 VAL 11 HA 0.05 0.08 0.45 -0.75 4.13 3.95 1aoyA6 VAL 11 HB 0.04 0.02 0.09 -0.04 2.12 2.22 1aoyA6 VAL 11 HG13 0.09 0.02 -0.11 -0.04 0.97 0.92 1aoyA6 VAL 11 HG23 0.09 0.01 -0.01 -0.04 0.95 0.99 1aoyA6 LYS 12 H 0.01 0.41 -0.12 -0.55 8.42 8.16 1aoyA6 LYS 12 HA -0.02 0.04 0.32 -0.75 4.32 3.91 1aoyA6 LYS 12 HB2 0.04 0.05 0.22 -0.04 1.87 2.14 1aoyA6 LYS 12 HB3 0.03 0.00 -0.04 -0.04 1.79 1.74 1aoyA6 LYS 12 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1aoyA6 LYS 12 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1aoyA6 LYS 12 HD2 0.01 -0.09 0.14 -0.04 1.69 1.72 1aoyA6 LYS 12 HD3 0.03 0.02 0.07 -0.04 1.68 1.75 1aoyA6 LYS 12 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1aoyA6 LYS 12 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1aoyA6 ALA 13 H 0.02 0.46 -0.38 -0.55 8.40 7.95 1aoyA6 ALA 13 HA 0.05 0.04 0.38 -0.75 4.34 4.05 1aoyA6 ALA 13 HB3 0.07 0.01 0.03 -0.04 1.41 1.47 1aoyA6 PHE 14 H 0.05 0.45 -0.18 -0.55 8.34 8.11 1aoyA6 PHE 14 HA -0.10 -0.05 0.35 -0.75 4.62 4.06 1aoyA6 PHE 14 HB2 -0.10 0.17 0.21 -0.04 3.15 3.39 1aoyA6 PHE 14 HB3 -0.08 0.05 0.22 -0.04 3.06 3.21 1aoyA6 PHE 14 HD2 -0.08 0.03 -0.11 -0.04 7.28 7.08 1aoyA6 PHE 14 HE2 0.03 -0.02 -0.15 -0.04 7.38 7.20 1aoyA6 PHE 14 HZ -0.07 0.08 -0.05 -0.04 7.32 7.25 1aoyA6 LYS 15 H 0.03 0.61 -0.03 -0.55 8.42 8.48 1aoyA6 LYS 15 HA -0.15 0.00 0.33 -0.75 4.32 3.75 1aoyA6 LYS 15 HB2 -0.10 0.08 0.05 -0.04 1.87 1.85 1aoyA6 LYS 15 HB3 -0.17 -0.00 0.03 -0.04 1.79 1.61 1aoyA6 LYS 15 HG2 -0.25 0.17 0.07 -0.04 1.46 1.41 1aoyA6 LYS 15 HG3 -0.24 -0.04 -0.07 -0.04 1.46 1.07 1aoyA6 LYS 15 HD2 -0.56 -0.01 0.03 -0.04 1.69 1.12 1aoyA6 LYS 15 HD3 -1.75 -0.06 0.00 -0.04 1.68 -0.17 1aoyA6 LYS 15 HE2 -0.74 0.17 0.06 -0.04 2.99 2.44 1aoyA6 LYS 15 HE3 -0.59 -0.09 -0.03 -0.04 2.99 2.24 1aoyA6 ALA 16 H -0.04 0.45 -0.34 -0.55 8.40 7.93 1aoyA6 ALA 16 HA -0.02 0.00 0.39 -0.75 4.34 3.95 1aoyA6 ALA 16 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1aoyA6 LEU 17 H -0.04 0.68 -0.01 -0.55 8.37 8.45 1aoyA6 LEU 17 HA 0.15 -0.01 0.35 -0.75 4.35 4.09 1aoyA6 LEU 17 HB2 -0.23 0.15 0.17 -0.04 1.64 1.69 1aoyA6 LEU 17 HB3 0.01 -0.14 0.02 -0.04 1.64 1.49 1aoyA6 LEU 17 HG -0.04 0.26 -0.04 -0.04 1.64 1.78 1aoyA6 LEU 17 HD13 -0.26 -0.04 -0.05 -0.04 0.93 0.53 1aoyA6 LEU 17 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 1aoyA6 LEU 18 H -0.15 0.50 -0.23 -0.55 8.37 7.95 1aoyA6 LEU 18 HA 0.04 0.02 0.42 -0.75 4.35 4.07 1aoyA6 LEU 18 HB2 -0.11 0.14 0.06 -0.04 1.64 1.68 1aoyA6 LEU 18 HB3 -0.05 -0.07 -0.21 -0.04 1.64 1.27 1aoyA6 LEU 18 HG -0.52 0.13 -0.01 -0.04 1.64 1.19 1aoyA6 LEU 18 HD13 -0.20 -0.01 -0.18 -0.04 0.93 0.50 1aoyA6 LEU 18 HD23 -0.31 -0.03 -0.13 -0.04 0.89 0.38 1aoyA6 LYS 19 H -0.04 0.62 0.02 -0.55 8.42 8.47 1aoyA6 LYS 19 HA -0.01 -0.07 0.43 -0.75 4.32 3.92 1aoyA6 LYS 19 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 1aoyA6 LYS 19 HB3 -0.02 -0.05 0.12 -0.04 1.79 1.81 1aoyA6 LYS 19 HG2 -0.03 -0.01 0.09 -0.04 1.46 1.47 1aoyA6 LYS 19 HG3 -0.05 0.12 0.15 -0.04 1.46 1.64 1aoyA6 LYS 19 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.54 1aoyA6 LYS 19 HD3 -0.04 -0.02 -0.13 -0.04 1.68 1.45 1aoyA6 LYS 19 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1aoyA6 LYS 19 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.86 1aoyA6 GLU 20 H 0.01 0.28 -0.63 -0.55 8.60 7.71 1aoyA6 GLU 20 HA -0.01 0.03 0.48 -0.75 4.29 4.04 1aoyA6 GLU 20 HB2 0.02 0.15 0.06 -0.04 2.09 2.28 1aoyA6 GLU 20 HB3 -0.03 -0.08 -0.04 -0.04 1.99 1.79 1aoyA6 GLU 20 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.25 1aoyA6 GLU 20 HG3 0.03 0.11 -0.11 -0.04 2.34 2.33 1aoyA6 GLU 21 H 0.01 0.45 -0.23 -0.55 8.60 8.27 1aoyA6 GLU 21 HA 0.01 0.29 0.38 -0.75 4.29 4.22 1aoyA6 GLU 21 HB2 -0.03 0.06 0.21 -0.04 2.09 2.30 1aoyA6 GLU 21 HB3 -0.02 -0.09 0.07 -0.04 1.99 1.91 1aoyA6 GLU 21 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 1aoyA6 GLU 21 HG3 -0.00 0.12 -0.41 -0.04 2.34 2.01 1aoyA6 LYS 22 H -0.06 0.15 0.13 -0.55 8.42 8.08 1aoyA6 LYS 22 HA -0.20 0.17 0.84 -0.75 4.32 4.37 1aoyA6 LYS 22 HB2 -0.29 0.10 -0.16 -0.04 1.87 1.48 1aoyA6 LYS 22 HB3 -0.52 0.05 0.04 -0.04 1.79 1.32 1aoyA6 LYS 22 HG2 -0.89 0.00 -0.07 -0.04 1.46 0.46 1aoyA6 LYS 22 HG3 -1.50 -0.07 -0.37 -0.04 1.46 -0.52 1aoyA6 LYS 22 HD2 -0.29 0.01 0.03 -0.04 1.69 1.39 1aoyA6 LYS 22 HD3 -0.26 0.04 -0.02 -0.04 1.68 1.40 1aoyA6 LYS 22 HE2 -0.16 0.01 -0.03 -0.04 2.99 2.77 1aoyA6 LYS 22 HE3 -0.37 -0.02 -0.08 -0.04 2.99 2.47 1aoyA6 PHE 23 H -0.15 0.15 0.16 -0.55 8.34 7.95 1aoyA6 PHE 23 HA 0.01 0.04 0.60 -0.75 4.62 4.52 1aoyA6 PHE 23 HB2 0.05 0.06 0.07 -0.04 3.15 3.29 1aoyA6 PHE 23 HB3 0.05 -0.03 0.04 -0.04 3.06 3.08 1aoyA6 PHE 23 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.16 1aoyA6 PHE 23 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.33 1aoyA6 PHE 23 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 1aoyA6 SER 24 H 0.10 0.08 0.24 -0.55 8.46 8.33 1aoyA6 SER 24 HA -0.12 0.09 0.89 -0.75 4.49 4.60 1aoyA6 SER 24 HB2 -0.08 0.02 0.10 -0.04 3.95 3.94 1aoyA6 SER 24 HB3 -0.06 0.22 0.07 -0.04 3.93 4.13 1aoyA6 SER 25 H 0.12 -0.01 0.13 -0.55 8.46 8.15 1aoyA6 SER 25 HA 0.05 0.31 0.83 -0.75 4.49 4.94 1aoyA6 SER 25 HB2 0.07 -0.14 0.09 -0.04 3.95 3.93 1aoyA6 SER 25 HB3 0.02 0.18 -0.00 -0.04 3.93 4.08 1aoyA6 GLN 26 H 0.17 0.22 0.12 -0.55 8.47 8.44 1aoyA6 GLN 26 HA 0.12 0.17 0.38 -0.75 4.36 4.27 1aoyA6 GLN 26 HB2 0.08 -0.09 0.15 -0.04 2.15 2.25 1aoyA6 GLN 26 HB3 0.08 0.03 0.01 -0.04 2.02 2.10 1aoyA6 GLN 26 HG2 0.20 0.10 -0.01 -0.04 2.40 2.65 1aoyA6 GLN 26 HG3 0.16 -0.02 0.13 -0.04 2.39 2.62 1aoyA6 GLN 26 HE21 0.13 0.07 0.00 -0.04 6.97 7.13 1aoyA6 GLN 26 HE22 0.06 0.03 0.03 -0.04 7.69 7.77 1aoyA6 GLY 27 H 0.06 0.16 0.02 -0.55 8.43 8.13 1aoyA6 GLY 27 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 1aoyA6 GLY 27 HA3 0.04 0.12 0.28 -0.51 4.01 3.94 1aoyA6 GLU 28 H 0.07 0.08 -0.56 -0.55 8.60 7.64 1aoyA6 GLU 28 HA 0.07 0.11 0.44 -0.75 4.29 4.15 1aoyA6 GLU 28 HB2 0.26 0.08 0.10 -0.04 2.09 2.49 1aoyA6 GLU 28 HB3 0.35 0.08 0.04 -0.04 1.99 2.41 1aoyA6 GLU 28 HG2 0.10 0.07 0.00 -0.04 2.34 2.48 1aoyA6 GLU 28 HG3 0.10 -0.11 -0.01 -0.04 2.34 2.28 1aoyA6 ILE 29 H -0.12 0.40 0.02 -0.55 8.25 7.99 1aoyA6 ILE 29 HA -0.97 0.08 0.52 -0.75 4.18 3.05 1aoyA6 ILE 29 HB -0.95 0.02 0.07 -0.04 1.89 0.99 1aoyA6 ILE 29 HG12 -0.14 -0.03 -0.22 -0.04 1.49 1.06 1aoyA6 ILE 29 HG13 -0.36 -0.04 0.02 -0.04 1.21 0.78 1aoyA6 ILE 29 HG23 -0.12 0.04 0.10 -0.04 0.93 0.91 1aoyA6 ILE 29 HD13 -0.84 0.02 -0.04 -0.04 0.88 -0.02 1aoyA6 VAL 30 H -0.07 0.32 -0.46 -0.55 8.24 7.49 1aoyA6 VAL 30 HA -0.00 0.04 0.33 -0.75 4.13 3.74 1aoyA6 VAL 30 HB 0.00 0.20 0.06 -0.04 2.12 2.33 1aoyA6 VAL 30 HG13 0.02 -0.02 -0.32 -0.04 0.97 0.61 1aoyA6 VAL 30 HG23 0.02 0.02 -0.31 -0.04 0.95 0.64 1aoyA6 ALA 31 H -0.02 0.44 -0.09 -0.55 8.40 8.18 1aoyA6 ALA 31 HA 0.02 0.05 0.37 -0.75 4.34 4.03 1aoyA6 ALA 31 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 1aoyA6 ALA 32 H -0.10 0.27 -0.42 -0.55 8.40 7.60 1aoyA6 ALA 32 HA 0.04 0.07 0.40 -0.75 4.34 4.10 1aoyA6 ALA 32 HB3 -0.21 0.05 0.09 -0.04 1.41 1.29 1aoyA6 LEU 33 H -0.04 0.52 -0.12 -0.55 8.37 8.18 1aoyA6 LEU 33 HA 0.19 0.05 0.46 -0.75 4.35 4.30 1aoyA6 LEU 33 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 1aoyA6 LEU 33 HB3 0.10 -0.09 0.08 -0.04 1.64 1.70 1aoyA6 LEU 33 HG -0.07 0.09 0.04 -0.04 1.64 1.66 1aoyA6 LEU 33 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1aoyA6 LEU 33 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 1aoyA6 GLN 34 H 0.06 0.31 -0.38 -0.55 8.47 7.91 1aoyA6 GLN 34 HA 0.10 0.26 0.46 -0.75 4.36 4.43 1aoyA6 GLN 34 HB2 0.04 0.06 0.19 -0.04 2.15 2.39 1aoyA6 GLN 34 HB3 0.04 -0.03 0.02 -0.04 2.02 2.00 1aoyA6 GLN 34 HG2 0.05 -0.00 0.11 -0.04 2.40 2.51 1aoyA6 GLN 34 HG3 0.05 0.03 0.04 -0.04 2.39 2.47 1aoyA6 GLN 34 HE21 0.03 0.30 -0.03 -0.04 6.97 7.22 1aoyA6 GLN 34 HE22 0.02 -0.13 -0.04 -0.04 7.69 7.49 1aoyA6 GLU 35 H 0.05 0.42 -0.22 -0.55 8.60 8.30 1aoyA6 GLU 35 HA 0.02 0.04 0.42 -0.75 4.29 4.02 1aoyA6 GLU 35 HB2 0.05 0.12 0.13 -0.04 2.09 2.34 1aoyA6 GLU 35 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1aoyA6 GLU 35 HG2 0.04 0.12 0.07 -0.04 2.34 2.53 1aoyA6 GLU 35 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 1aoyA6 GLN 36 H 0.08 0.19 -0.38 -0.55 8.47 7.81 1aoyA6 GLN 36 HA 0.03 0.04 0.45 -0.75 4.36 4.12 1aoyA6 GLN 36 HB2 0.28 0.04 0.21 -0.04 2.15 2.64 1aoyA6 GLN 36 HB3 0.17 -0.05 -0.04 -0.04 2.02 2.06 1aoyA6 GLN 36 HG2 0.10 0.06 0.00 -0.04 2.40 2.52 1aoyA6 GLN 36 HG3 0.15 -0.09 -0.11 -0.04 2.39 2.31 1aoyA6 GLN 36 HE21 0.14 -0.04 -0.07 -0.04 6.97 6.96 1aoyA6 GLN 36 HE22 0.11 0.00 -0.04 -0.04 7.69 7.72 1aoyA6 GLY 37 H -0.08 0.34 0.02 -0.55 8.43 8.17 1aoyA6 GLY 37 HA2 -0.19 0.08 0.16 -0.51 4.01 3.55 1aoyA6 GLY 37 HA3 -0.43 0.07 0.56 -0.51 4.01 3.71 1aoyA6 PHE 38 H 0.01 0.41 0.15 -0.55 8.34 8.36 1aoyA6 PHE 38 HA 0.01 0.10 0.89 -0.75 4.62 4.86 1aoyA6 PHE 38 HB2 0.02 0.02 0.01 -0.04 3.15 3.16 1aoyA6 PHE 38 HB3 0.01 -0.07 0.00 -0.04 3.06 2.96 1aoyA6 PHE 38 HD2 0.02 0.10 0.03 -0.04 7.28 7.38 1aoyA6 PHE 38 HE2 0.02 -0.06 -0.14 -0.04 7.38 7.15 1aoyA6 PHE 38 HZ 0.02 0.06 -0.39 -0.04 7.32 6.98 1aoyA6 ASP 39 H 0.07 0.21 0.09 -0.55 8.40 8.22 1aoyA6 ASP 39 HA 0.05 0.22 0.71 -0.75 4.63 4.86 1aoyA6 ASP 39 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 1aoyA6 ASP 39 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 1aoyA6 ASN 40 H 0.09 0.04 -0.16 -0.55 8.53 7.96 1aoyA6 ASN 40 HA 0.03 0.23 0.72 -0.75 4.76 4.98 1aoyA6 ASN 40 HB2 0.04 -0.02 0.06 -0.04 2.88 2.93 1aoyA6 ASN 40 HB3 0.04 -0.01 0.11 -0.04 2.79 2.89 1aoyA6 ASN 40 HD21 0.00 -0.03 0.09 -0.04 7.03 7.06 1aoyA6 ASN 40 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1aoyA6 ILE 41 H 0.05 0.25 -0.65 -0.55 8.25 7.35 1aoyA6 ILE 41 HA 0.01 0.08 0.85 -0.75 4.18 4.36 1aoyA6 ILE 41 HB 0.08 0.18 -0.05 -0.04 1.89 2.06 1aoyA6 ILE 41 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 1aoyA6 ILE 41 HG13 -0.02 -0.02 -0.05 -0.04 1.21 1.08 1aoyA6 ILE 41 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.78 1aoyA6 ILE 41 HD13 0.02 0.00 -0.36 -0.04 0.88 0.50 1aoyA6 ASN 42 H 0.00 0.14 0.19 -0.55 8.53 8.32 1aoyA6 ASN 42 HA 0.01 0.26 0.61 -0.75 4.76 4.89 1aoyA6 ASN 42 HB2 0.01 -0.09 0.17 -0.04 2.88 2.92 1aoyA6 ASN 42 HB3 0.01 0.23 -0.12 -0.04 2.79 2.87 1aoyA6 ASN 42 HD21 0.00 0.10 -0.04 -0.04 7.03 7.05 1aoyA6 ASN 42 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.71 1aoyA6 GLN 43 H 0.01 0.27 0.14 -0.55 8.47 8.35 1aoyA6 GLN 43 HA 0.02 0.06 0.35 -0.75 4.36 4.03 1aoyA6 GLN 43 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 1aoyA6 GLN 43 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 1aoyA6 GLN 43 HG2 0.03 -0.08 0.08 -0.04 2.40 2.39 1aoyA6 GLN 43 HG3 0.03 0.01 0.05 -0.04 2.39 2.44 1aoyA6 GLN 43 HE21 0.02 0.01 0.02 -0.04 6.97 6.97 1aoyA6 GLN 43 HE22 0.02 0.07 -0.01 -0.04 7.69 7.73 1aoyA6 SER 44 H 0.00 0.12 -0.16 -0.55 8.46 7.87 1aoyA6 SER 44 HA -0.01 0.13 0.39 -0.75 4.49 4.25 1aoyA6 SER 44 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.94 1aoyA6 SER 44 HB3 -0.02 0.10 0.03 -0.04 3.93 4.00 1aoyA6 LYS 45 H -0.02 0.06 -0.24 -0.55 8.42 7.67 1aoyA6 LYS 45 HA -0.08 0.11 0.40 -0.75 4.32 4.00 1aoyA6 LYS 45 HB2 -0.03 -0.08 0.19 -0.04 1.87 1.91 1aoyA6 LYS 45 HB3 -0.04 0.05 0.08 -0.04 1.79 1.84 1aoyA6 LYS 45 HG2 -0.07 0.04 0.03 -0.04 1.46 1.42 1aoyA6 LYS 45 HG3 -0.12 -0.00 0.07 -0.04 1.46 1.37 1aoyA6 LYS 45 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 1aoyA6 LYS 45 HD3 -0.03 0.13 0.10 -0.04 1.68 1.83 1aoyA6 LYS 45 HE2 -0.04 0.01 0.02 -0.04 2.99 2.95 1aoyA6 LYS 45 HE3 -0.05 0.02 0.02 -0.04 2.99 2.95 1aoyA6 VAL 46 H 0.00 0.35 -0.23 -0.55 8.24 7.81 1aoyA6 VAL 46 HA 0.16 0.11 0.44 -0.75 4.13 4.09 1aoyA6 VAL 46 HB 0.05 0.02 0.09 -0.04 2.12 2.24 1aoyA6 VAL 46 HG13 0.10 0.02 -0.09 -0.04 0.97 0.96 1aoyA6 VAL 46 HG23 0.09 0.03 -0.16 -0.04 0.95 0.87 1aoyA6 SER 47 H 0.01 0.52 -0.07 -0.55 8.46 8.37 1aoyA6 SER 47 HA 0.03 0.04 0.44 -0.75 4.49 4.24 1aoyA6 SER 47 HB2 0.03 -0.04 0.12 -0.04 3.95 4.01 1aoyA6 SER 47 HB3 -0.00 0.05 0.17 -0.04 3.93 4.10 1aoyA6 ARG 48 H -0.06 0.49 -0.20 -0.55 8.46 8.13 1aoyA6 ARG 48 HA -0.08 0.06 0.45 -0.75 4.34 4.01 1aoyA6 ARG 48 HB2 -0.12 0.05 0.20 -0.04 1.90 2.00 1aoyA6 ARG 48 HB3 -0.15 0.00 -0.00 -0.04 1.80 1.61 1aoyA6 ARG 48 HG2 -0.07 -0.01 0.03 -0.04 1.67 1.58 1aoyA6 ARG 48 HG3 -0.06 0.07 0.05 -0.04 1.67 1.69 1aoyA6 ARG 48 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.07 1aoyA6 ARG 48 HD3 -0.07 -0.05 -0.07 -0.04 3.22 2.99 1aoyA6 MET 49 H -0.24 0.48 -0.12 -0.55 8.47 8.04 1aoyA6 MET 49 HA -0.52 0.04 0.40 -0.75 4.52 3.69 1aoyA6 MET 49 HB2 -1.01 0.08 0.16 -0.04 2.15 1.34 1aoyA6 MET 49 HB3 -1.42 -0.00 -0.00 -0.04 2.03 0.56 1aoyA6 MET 49 HG2 -0.54 -0.01 0.02 -0.04 2.63 2.06 1aoyA6 MET 49 HG3 -0.44 0.05 0.07 -0.04 2.56 2.19 1aoyA6 MET 49 HE3 -0.29 -0.01 -0.11 -0.04 2.10 1.64 1aoyA6 LEU 50 H 0.00 0.35 -0.37 -0.55 8.37 7.81 1aoyA6 LEU 50 HA 0.18 0.02 0.40 -0.75 4.35 4.20 1aoyA6 LEU 50 HB2 0.01 0.05 0.21 -0.04 1.64 1.87 1aoyA6 LEU 50 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.54 1aoyA6 LEU 50 HG 0.17 0.01 0.01 -0.04 1.64 1.79 1aoyA6 LEU 50 HD13 -0.11 -0.04 -0.14 -0.04 0.93 0.60 1aoyA6 LEU 50 HD23 -0.76 0.01 -0.05 -0.04 0.89 0.04 1aoyA6 THR 51 H -0.03 0.48 -0.12 -0.55 8.28 8.06 1aoyA6 THR 51 HA 0.00 0.06 0.46 -0.75 4.39 4.16 1aoyA6 THR 51 HB -0.05 0.04 0.13 -0.04 4.32 4.40 1aoyA6 THR 51 HG23 -0.02 -0.01 0.00 -0.04 1.22 1.15 1aoyA6 LYS 52 H -0.14 0.55 -0.09 -0.55 8.42 8.19 1aoyA6 LYS 52 HA -0.14 0.00 0.35 -0.75 4.32 3.78 1aoyA6 LYS 52 HB2 -0.27 0.03 0.09 -0.04 1.87 1.68 1aoyA6 LYS 52 HB3 -0.57 -0.04 0.15 -0.04 1.79 1.29 1aoyA6 LYS 52 HG2 -0.24 -0.00 -0.01 -0.04 1.46 1.17 1aoyA6 LYS 52 HG3 -0.34 -0.08 -0.05 -0.04 1.46 0.96 1aoyA6 LYS 52 HD2 -1.44 -0.02 -0.12 -0.04 1.69 0.07 1aoyA6 LYS 52 HD3 -0.48 0.07 -0.42 -0.04 1.68 0.81 1aoyA6 LYS 52 HE2 -0.37 -0.06 -0.08 -0.04 2.99 2.43 1aoyA6 LYS 52 HE3 -0.32 0.02 -0.12 -0.04 2.99 2.53 1aoyA6 PHE 53 H -0.17 0.53 -0.06 -0.55 8.34 8.09 1aoyA6 PHE 53 HA -0.01 0.02 0.44 -0.75 4.62 4.32 1aoyA6 PHE 53 HB2 0.06 0.08 0.10 -0.04 3.15 3.34 1aoyA6 PHE 53 HB3 0.04 0.05 -0.01 -0.04 3.06 3.10 1aoyA6 PHE 53 HD2 -0.02 0.04 0.01 -0.04 7.28 7.27 1aoyA6 PHE 53 HE2 -0.19 -0.04 -0.06 -0.04 7.38 7.05 1aoyA6 PHE 53 HZ -0.09 -0.09 -0.04 -0.04 7.32 7.06 1aoyA6 GLY 54 H 0.10 0.27 -0.31 -0.55 8.43 7.94 1aoyA6 GLY 54 HA2 0.05 0.02 0.33 -0.51 4.01 3.91 1aoyA6 GLY 54 HA3 0.07 0.06 0.57 -0.51 4.01 4.20 1aoyA6 ALA 55 H 0.06 0.31 0.19 -0.55 8.40 8.41 1aoyA6 ALA 55 HA 0.05 0.14 0.69 -0.75 4.34 4.46 1aoyA6 ALA 55 HB3 -0.07 -0.03 0.03 -0.04 1.41 1.30 1aoyA6 VAL 56 H 0.08 0.55 0.37 -0.55 8.24 8.70 1aoyA6 VAL 56 HA 0.12 0.12 0.81 -0.75 4.13 4.43 1aoyA6 VAL 56 HB 0.06 -0.01 0.03 -0.04 2.12 2.16 1aoyA6 VAL 56 HG13 0.05 0.03 -0.08 -0.04 0.97 0.93 1aoyA6 VAL 56 HG23 0.05 0.00 -0.15 -0.04 0.95 0.81 1aoyA6 ARG 57 H 0.08 0.15 0.15 -0.55 8.46 8.29 1aoyA6 ARG 57 HA 0.06 0.32 0.97 -0.75 4.34 4.92 1aoyA6 ARG 57 HB2 -0.01 -0.06 0.06 -0.04 1.90 1.85 1aoyA6 ARG 57 HB3 -0.08 0.03 -0.13 -0.04 1.80 1.57 1aoyA6 ARG 57 HG2 -0.45 0.03 -0.25 -0.04 1.67 0.97 1aoyA6 ARG 57 HG3 0.07 -0.04 -0.25 -0.04 1.67 1.41 1aoyA6 ARG 57 HD2 -0.45 -0.03 -0.06 -0.04 3.22 2.64 1aoyA6 ARG 57 HD3 -0.09 -0.04 -0.05 -0.04 3.22 3.00 1aoyA6 THR 58 H 0.00 0.84 0.27 -0.55 8.28 8.84 1aoyA6 THR 58 HA -0.00 0.05 0.44 -0.75 4.39 4.12 1aoyA6 THR 58 HB 0.02 0.05 -0.38 -0.04 4.32 3.97 1aoyA6 THR 58 HG23 0.01 0.06 -0.20 -0.04 1.22 1.05 1aoyA6 ARG 59 H -0.00 0.10 0.11 -0.55 8.46 8.11 1aoyA6 ARG 59 HA -0.02 0.18 0.35 -0.75 4.34 4.10 1aoyA6 ARG 59 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 1aoyA6 ARG 59 HB3 -0.01 0.08 -0.07 -0.04 1.80 1.76 1aoyA6 ARG 59 HG2 -0.02 0.11 -0.22 -0.04 1.67 1.50 1aoyA6 ARG 59 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.51 1aoyA6 ARG 59 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1aoyA6 ARG 59 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.14 1aoyA6 ASN 60 H -0.02 0.13 0.12 -0.55 8.53 8.21 1aoyA6 ASN 60 HA -0.01 0.27 0.72 -0.75 4.76 4.98 1aoyA6 ASN 60 HB2 -0.03 0.09 0.28 -0.04 2.88 3.18 1aoyA6 ASN 60 HB3 -0.03 0.12 0.05 -0.04 2.79 2.89 1aoyA6 ASN 60 HD21 -0.06 0.57 0.16 -0.04 7.03 7.66 1aoyA6 ASN 60 HD22 -0.05 -0.08 0.04 -0.04 7.74 7.61 1aoyA6 ALA 61 H -0.02 0.29 0.19 -0.55 8.40 8.31 1aoyA6 ALA 61 HA -0.01 0.11 0.38 -0.75 4.34 4.05 1aoyA6 ALA 61 HB3 -0.02 0.03 0.13 -0.04 1.41 1.50 1aoyA6 LYS 62 H -0.02 0.03 -0.32 -0.55 8.42 7.54 1aoyA6 LYS 62 HA -0.02 0.26 0.83 -0.75 4.32 4.64 1aoyA6 LYS 62 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.85 1aoyA6 LYS 62 HB3 -0.02 0.02 0.19 -0.04 1.79 1.94 1aoyA6 LYS 62 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.41 1aoyA6 LYS 62 HG3 -0.02 0.13 -0.09 -0.04 1.46 1.44 1aoyA6 LYS 62 HD2 -0.03 -0.10 -0.11 -0.04 1.69 1.41 1aoyA6 LYS 62 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1aoyA6 LYS 62 HE2 -0.02 0.05 -0.13 -0.04 2.99 2.84 1aoyA6 LYS 62 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1aoyA6 MET 63 H -0.02 0.50 -0.33 -0.55 8.47 8.08 1aoyA6 MET 63 HA -0.01 0.06 0.24 -0.75 4.52 4.05 1aoyA6 MET 63 HB2 -0.01 0.14 0.06 -0.04 2.15 2.29 1aoyA6 MET 63 HB3 -0.01 -0.03 0.11 -0.04 2.03 2.06 1aoyA6 MET 63 HG2 -0.01 -0.01 -0.56 -0.04 2.63 2.00 1aoyA6 MET 63 HG3 -0.01 -0.01 -0.11 -0.04 2.56 2.39 1aoyA6 MET 63 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 1aoyA6 GLU 64 H -0.03 -0.06 -0.40 -0.55 8.60 7.56 1aoyA6 GLU 64 HA -0.03 0.11 0.55 -0.75 4.29 4.17 1aoyA6 GLU 64 HB2 -0.04 -0.01 -0.01 -0.04 2.09 1.99 1aoyA6 GLU 64 HB3 -0.04 0.04 -0.09 -0.04 1.99 1.87 1aoyA6 GLU 64 HG2 -0.03 0.06 -0.06 -0.04 2.34 2.26 1aoyA6 GLU 64 HG3 -0.03 -0.08 -0.13 -0.04 2.34 2.06 1aoyA6 MET 65 H -0.03 0.13 0.11 -0.55 8.47 8.12 1aoyA6 MET 65 HA -0.03 0.20 0.39 -0.75 4.52 4.32 1aoyA6 MET 65 HB2 -0.04 -0.06 0.20 -0.04 2.15 2.20 1aoyA6 MET 65 HB3 -0.05 0.02 0.02 -0.04 2.03 1.98 1aoyA6 MET 65 HG2 -0.03 0.05 -0.05 -0.04 2.63 2.56 1aoyA6 MET 65 HG3 -0.03 -0.02 0.04 -0.04 2.56 2.51 1aoyA6 MET 65 HE3 -0.02 0.02 -0.23 -0.04 2.10 1.83 1aoyA6 VAL 66 H -0.03 0.75 0.35 -0.55 8.24 8.75 1aoyA6 VAL 66 HA -0.08 0.05 0.81 -0.75 4.13 4.15 1aoyA6 VAL 66 HB 0.00 0.07 -0.37 -0.04 2.12 1.78 1aoyA6 VAL 66 HG13 -0.05 -0.06 -0.57 -0.04 0.97 0.25 1aoyA6 VAL 66 HG23 -0.02 0.10 -0.26 -0.04 0.95 0.73 1aoyA6 TYR 67 H 0.08 0.72 0.37 -0.55 8.29 8.90 1aoyA6 TYR 67 HA 0.02 0.15 0.63 -0.75 4.56 4.60 1aoyA6 TYR 67 HB2 0.05 0.08 0.09 -0.04 3.06 3.24 1aoyA6 TYR 67 HB3 0.01 -0.03 -0.11 -0.04 2.98 2.81 1aoyA6 TYR 67 HD2 0.03 0.06 -0.34 -0.04 7.15 6.87 1aoyA6 TYR 67 HE2 0.04 -0.11 -0.24 -0.04 6.85 6.50 1aoyA6 CYS 68 H 0.20 0.72 0.38 -0.55 8.50 9.25 1aoyA6 CYS 68 HA 0.05 0.22 0.48 -0.75 4.58 4.57 1aoyA6 CYS 68 HB2 0.03 0.01 -0.04 -0.04 2.97 2.92 1aoyA6 CYS 68 HB3 0.04 0.10 -0.12 -0.04 2.97 2.94 1aoyA6 LEU 69 H 0.01 0.17 -0.03 -0.55 8.37 7.97 1aoyA6 LEU 69 HA 0.02 0.18 0.88 -0.75 4.35 4.67 1aoyA6 LEU 69 HB2 -0.04 -0.09 0.06 -0.04 1.64 1.52 1aoyA6 LEU 69 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.59 1aoyA6 LEU 69 HG -0.01 0.19 0.05 -0.04 1.64 1.83 1aoyA6 LEU 69 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1aoyA6 LEU 69 HD23 -0.13 -0.01 0.04 -0.04 0.89 0.75 1aoyA6 PRO 70 HA 0.02 0.03 0.47 -0.51 4.44 4.45 1aoyA6 PRO 70 HB2 0.02 0.07 -0.10 -0.04 2.28 2.22 1aoyA6 PRO 70 HB3 0.03 -0.02 0.07 -0.04 2.02 2.05 1aoyA6 PRO 70 HG2 0.04 0.06 0.06 -0.04 2.03 2.14 1aoyA6 PRO 70 HG3 0.04 0.09 0.12 -0.04 2.03 2.24 1aoyA6 PRO 70 HD2 0.03 0.12 0.19 -0.04 3.68 3.99 1aoyA6 PRO 70 HD3 0.04 0.09 0.36 -0.04 3.65 4.10 1aoyA6 ALA 71 H 0.01 0.09 0.10 -0.55 8.40 8.05 1aoyA6 ALA 71 HA 0.00 -0.01 0.30 -0.75 4.34 3.88 1aoyA6 ALA 71 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1aoyA6 GLU 72 H -0.00 0.10 0.19 -0.55 8.60 8.34 1aoyA6 GLU 72 HA -0.00 -0.01 0.32 -0.75 4.29 3.84 1aoyA6 GLU 72 HB2 0.00 0.06 -0.19 -0.04 2.09 1.93 1aoyA6 GLU 72 HB3 0.01 -0.02 0.12 -0.04 1.99 2.05 1aoyA6 GLU 72 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1aoyA6 GLU 72 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1aoyA6 LEU 73 H 0.01 0.21 -0.02 -0.55 8.37 8.02 1aoyA6 LEU 73 HA 0.04 0.06 0.84 -0.75 4.35 4.53 1aoyA6 LEU 73 HB2 0.03 -0.04 -0.27 -0.04 1.64 1.31 1aoyA6 LEU 73 HB3 0.05 0.11 0.12 -0.04 1.64 1.88 1aoyA6 LEU 73 HG 0.04 -0.08 0.07 -0.04 1.64 1.63 1aoyA6 LEU 73 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1aoyA6 LEU 73 HD23 0.05 0.03 0.08 -0.04 0.89 1.01 1aoyA6 GLY 74 H 0.06 0.07 0.03 -0.55 8.43 8.05 1aoyA6 GLY 74 HA2 0.12 -0.00 0.39 -0.51 4.01 4.01 1aoyA6 GLY 74 HA3 0.28 0.19 0.79 -0.51 4.01 4.76 1aoyA6 VAL 75 H 0.06 0.08 0.12 -0.55 8.24 7.95 1aoyA6 VAL 75 HA 0.05 0.17 0.75 -0.75 4.13 4.34 1aoyA6 VAL 75 HB 0.03 0.08 0.07 -0.04 2.12 2.26 1aoyA6 VAL 75 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1aoyA6 VAL 75 HG23 0.03 -0.01 0.00 -0.04 0.95 0.92 1aoyA6 PRO 76 HA 0.05 0.02 0.36 -0.51 4.44 4.36 1aoyA6 PRO 76 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 1aoyA6 PRO 76 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1aoyA6 PRO 76 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1aoyA6 PRO 76 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1aoyA6 PRO 76 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 1aoyA6 PRO 76 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 1aoyA6 THR 77 H 0.01 0.14 0.16 -0.55 8.28 8.05 1aoyA6 THR 77 HA 0.00 0.12 0.52 -0.75 4.39 4.29 1aoyA6 THR 77 HB 0.00 0.15 -0.22 -0.04 4.32 4.21 1aoyA6 THR 77 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 1aoyA6 THR 78 H -0.01 0.23 0.05 -0.55 8.28 8.01 1aoyA6 THR 78 HA -0.01 0.23 0.66 -0.75 4.39 4.52 1aoyA6 THR 78 HB -0.01 0.02 0.06 -0.04 4.32 4.35 1aoyA6 THR 78 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04